Butyl 2-isocyanatoacetate

C₇H₁₁NO₃CAS 17046-22-9157.17 g/mol

Open in Covalent MOL file

Ester Isocyanate

Properties

Molecular formula: C₇H₁₁NO₃
Molar mass: 157.17 g/mol
Exact mass: 157.0739 Da
logP: 0.67Crippen estimate
Polar surface area: 55.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed88.9% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled11.1% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

17046-22-9

SMILES

CCCCOC(=O)CN=C=O

InChIKey

RMZSOGJUEUFCBK-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Acetic acid, 2-isocyanato-, butyl ester
Acetic acid, isocyanato-, butyl ester
Butyl isocyanatoacetate
(Butoxycarbonyl)methyl isocyanate
NSC 518681

Work with Butyl 2-isocyanatoacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl isocyanatoacetate2949-22-664 % similar Dibutyl succinate141-03-756 % similar Dibutyl adipate105-99-755 % similar Butyl butyrate109-21-755 % similar Butyl propionate590-01-255 % similar Butyl valerate591-68-455 % similar Dibutyl sebacate109-43-353 % similar Dibutyl azelate2917-73-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ac-dl-pro-oh1074-79-9 Ethyl (3R)-4-cyano-3-hydroxybutanoate141942-85-0 1-N-Ethoxycarbonyl-3-pyrrolidone14891-10-2 Ethyl (3S)-4-cyano-3-hydroxybutanoate312745-91-8 2-Ethoxyethyl 2-cyanoacetate32804-77-6 Ethyl 2-oxopyrrolidine-3-carboxylate36821-26-8 Methyl 2-oxo-1-pyrrolidineacetate59776-88-4 N-Acetyl-D-proline59785-68-1

Elsewhere

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